About (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 11180905) has the molecular formula C34H34ClN5O3
and a molecular weight of 596.13 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide |
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| PubChem CID | 11180905 |
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| Molecular Formula | C34H34ClN5O3 |
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| Molecular Weight | 596.13 g/mol |
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| Exact Mass | 595.24 |
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| IUPAC Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 |
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| InChI | InChI=1S/C34H34ClN5O3/c1-2-42-32-20-29-27(19-30(32)39-33(41)12-9-17-40-15-7-4-8-16-40)34(25(21-36)22-37-29)38-26-13-14-31(28(35)18-26)43-23-24-10-5-3-6-11-24/h3,5-6,9-14,18-20,22H,2,4,7-8,15-17,23H2,1H3,(H,37,38)(H,39,41)/b12-9+ |
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| InChIKey | CFFCHXQRKUPYPT-FMIVXFBMSA-N |
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| XLogP | 7.46 |
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| TPSA | 99.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.13 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 11180905) is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is CFFCHXQRKUPYPT-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H34ClN5O3/c1-2-42-32-20-29-27(19-30(32)39-33(41)12-9-17-40-15-7-4-8-16-40)34(25(21-36)22-37-29)38-26-13-14-31(28(35)18-26)43-23-24-10-5-3-6-11-24/h3,5-6,9-14,18-20,22H,2,4,7-8,15-17,23H2,1H3,(H,37,38)(H,39,41)/b12-9+.
What are the key properties of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 596.13 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 11180905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).